N,N,2-trimethyl-7-[(3-methylthiophen-2-yl)sulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 683609
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1Cc2c(c(nc(n2)C)N(C)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C15H20N4O2S2/c1-10-6-8-22-15(10)23(20,21)19-7-5-12-13(9-19)16-11(2)17-14(12)18(3)4/h6,8H,5,7,9H2,1-4H3
• InChIKey: QZFJHKAHHMIJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-[(3-methylthiophen-2-yl)sulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(3-methylthiophen-2-ylsulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[(3-methyl-2-thienyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4954083
• LogD (pH = 7.4): 2.6777735
• Log P: 2.680679
• 摩尔折射率: 92.747 cm^3
• 极化性: 35.281906 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2